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The vibrational frequencies of CaO 2 , ScO 2 , and TiO 2 : a comparison of theoretical methods

Marzio Rosi, Charles W. Bauschlicher, George V. Chertihin, Lester S. Andrews

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Key concepts: Density functional theory, Coupled cluster, Hybrid functional, Perturbation theory (quantum mechanics), Møller–Plesset perturbation theory, Complete active space, Fock space, Orbital-free density functional theory

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